CID 55398

85826-14-8

Structural Information

Molecular Formula
C29H38N6O6
SMILES
CCN(CC)C1=NC(=NC(=N1)OC2=CC=C(C=C2)C(=O)OCCN(C)C)OC3=CC=C(C=C3)C(=O)OCCN(C)C
InChI
InChI=1S/C29H38N6O6/c1-7-35(8-2)27-30-28(40-23-13-9-21(10-14-23)25(36)38-19-17-33(3)4)32-29(31-27)41-24-15-11-22(12-16-24)26(37)39-20-18-34(5)6/h9-16H,7-8,17-20H2,1-6H3
InChIKey
SHQSVQZAJMRLRX-UHFFFAOYSA-N
Compound name
2-(dimethylamino)ethyl 4-[[4-(diethylamino)-6-[4-[2-(dimethylamino)ethoxycarbonyl]phenoxy]-1,3,5-triazin-2-yl]oxy]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

566.2853 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 567.29258 234.0
[M+Na]+ 589.27452 243.4
[M+NH4]+ 584.31912 235.4
[M+K]+ 605.24846 239.5
[M-H]- 565.27802 238.0
[M+Na-2H]- 587.25997 240.4
[M]+ 566.28475 236.0
[M]- 566.28585 236.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.